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• W2891819960 abstract "We present an analytical and numerical solution of the calculation of the transition moments for the exact semiclassical light-matter interaction for wave functions expanded in a Gaussian basis. By a simple manipulation we show that the exact semiclassical light-matter interaction of a plane wave can be compared to a Fourier transformation of a Gaussian where analytical recursive formulas are well known and hence, making the difficulty in the implementation of the exact semiclassical light-matter interaction comparable to the transition dipole. Since the evaluation of the analytical expression involves a new Gaussian, we instead have chosen to evaluate the integrals using a standard Gauss-Hermite quadrature, since this is faster. A brief discussion of the numerical advantages of the exact semiclassical light-matter interaction in comparison to the multipole expansion along with the unphysical interpretation of the multipole expansion is discussed. Numerical examples on $[{mathrm{CuCl}}_{4}{]}^{2ensuremath{-}}$ show that the usual features of the multipole expansion are immediately visible also for the exact semiclassical light-matter interaction and that this can be used to distinguish between symmetries. Calculation on $[{mathrm{FeCl}}_{4}{]}^{1ensuremath{-}}$ is presented to demonstrate the better numerical stability with respect to the choice of basis set in comparison to the multipole expansion and finally, Fe-O-Fe to show origin independence is a given for the exact operator. The implementation is freely available in OpenMolcas." @default.
• W2891819960 created "2018-09-27" @default.
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• W2891819960 date "2019-01-16" @default.
• W2891819960 modified "2023-10-18" @default.
• W2891819960 title "Implementation of a semiclassical light-matter interaction using the Gauss-Hermite quadrature: A simple alternative to the multipole expansion" @default.
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• W2891819960 doi "https://doi.org/10.1103/physreva.99.013419" @default.
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